2-methyl-5-nitropyridine-3-carboxylic acid

• ChemBase ID: 24690
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: [N+](=O)(c1cc(C(=O)O)c(nc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H6N2O4/c1-4-6(7(10)11)2-5(3-8-4)9(12)13/h2-3H,1H3,(H,10,11)
• InChIKey: QGKUVJPQLXSHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-nitropyridine-3-carboxylic acid
• Synonyms: 2-Methyl-5-nitro-3-pyridinecarboxylic acid; 2-Methyl-5-nitronicotinic acid

Database IDs

• CAS Number: 59290-81-2
• MDL Number: MFCD07339171
• PubChem SID: 160987997
• PubChem CID: 287240

CALCULATED PROPERTIES

• Acid pKa: 3.4683845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5376918
• LogD (pH = 7.4): -2.9001231
• Log P: 0.48451066
• Molar Refractivity: 42.0693 cm^3
• Polarizability: 15.589016 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Partition Coefficient: 0.579
• Hydrophobicity(logP): 0.806

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%